(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine

C13H13BrClNS — CID 28649363

IUPAC(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Br)s1)c1ccccc1Cl
InChIInChI=1S/C13H13BrClNS/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(14)17-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyAOBUOHTWPYYTRH-VIFPVBQESA-N
MW330.68 g/mol
LogP5.01
Rot. Bonds4

About (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine

(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine (PubChem CID 28649363) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
PubChem CID28649363
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Br)s1)c1ccccc1Cl
InChIInChI=1S/C13H13BrClNS/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(14)17-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyAOBUOHTWPYYTRH-VIFPVBQESA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
CID 54900157
N-[(5-bromothiophen-2-yl)methyl]-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 114082698
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)propan-2-amine
CID 43677455
(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
CID 103578114
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663
1-(2-chlorophenyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 54883561
(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 28653095
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
2-bromo-5-[3-chloro-2-(2-chlorophenyl)propyl]thiophene
CID 79454547
N-[(5-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012083

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine (CID 28649363) is (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine is C[C@H](NCc1ccc(Br)s1)c1ccccc1Cl.
What is the InChIKey of (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The InChIKey is AOBUOHTWPYYTRH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(11-4-2-3-5-12(11)15)16-8-10-6-7-13(14)17-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine?
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine has a molecular weight of 330.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 28649363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).